Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Excited State > Singlet triplet gap |
composite | G2 | -145 |
---|---|---|
G3 | -155 | |
G3B3 | -154 | |
G4 | -150 | |
CBS-Q | -149 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -305 | -237 | -315 | -240 | -314 | -316 | -240 | ||
density functional | B3LYP | -181 | -180 | -181 | -181 | -181 | -181 | -178 | ||
PBEPBE | -190 | |||||||||
Moller Plesset perturbation | MP2 | -176 | -191 | -173 | -190 | -175 | -175 | -185 |
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